(3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

C12H18O5 — CID 153365062

IUPAC(3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=CC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H18O5/c1-5-6-7-8(14-4)9-10(11(13)15-7)17-12(2,3)16-9/h5,7-10H,1,6H2,2-4H3/t7-,8+,9-,10-/m1/s1
InChIKeySJVOPFREJFITQX-UTINFBMNSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds3

About (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 153365062) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID153365062
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=CC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H18O5/c1-5-6-7-8(14-4)9-10(11(13)15-7)17-12(2,3)16-9/h5,7-10H,1,6H2,2-4H3/t7-,8+,9-,10-/m1/s1
InChIKeySJVOPFREJFITQX-UTINFBMNSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 153365062) is (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is C=CC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is SJVOPFREJFITQX-UTINFBMNSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-7-8(14-4)9-10(11(13)15-7)17-12(2,3)16-9/h5,7-10H,1,6H2,2-4H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 153365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).